First-Principles Study of electronic and elastic properties of LuAl3

A systematic theoretical study of electronic structure of rare earth iutermetallic LuAI(3) has been carried out using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation(GGA) for exchange and correlation potential. The ground state properties such as lattice constant (a(o)), bulk modulus (B) and pressure derivative of hulk modulus (B') were evaluated. LuAl3 has the cubic AuCu3 type crystal structure. The electronic properties of this compound have been analyzed quantatively from hand structure and DOS. It is clear from hand structure that this compound is metallic in nature. The calculated elastic constants infer that this compound is mechanically stable.